Mg_2SiO_4
PHONON
P.Piekarz, P.T.Jochym, K.Parlinski and J.Lazewski,
High-pressure and thermal properties of gamma-Mg_2SiO_4
from first-principles calculations
J.Chem.Phys. 117, 3340 (2002).
Crystal: Magnesium orthosilicate, Gamma spinel, Mg_2SiO_4
Software: Ab initio VASP ver. 4.3.3.
Space group: cubic, Fd-3m (Z=1)
Lattice constants: a=8.1385 angst.
Supercell: 1x1x1.
Pseudopotentials: ultrasoft of Vanderbilt.
k-points: 2x2x2.
phase transition.
Free energy at different lattice constants for number of temperature calculated from
phonon density of states:
Thermal volume expansion as a function of temperature compared with experimental data [1].
[1] I.Suzuki, E.Ohtani and M.Kumazawa, J.Phys.Earth 27, 53 (1979).
See:
